MMsINC Database Search


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MMsINC code: MMs00170211

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)C(C)C)c2ccc(cc2)C)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O2/c1-12(2)21(26)24-18(14-8-6-13(3)7-9-14)16-11-17(22)15-5-4-10-23-19(15)20(16)25/h4-12,18,25H,1-3H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2952 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.14461	SlogP: 4.85932	Reactive groups: 0

Topological Properties
Globularity: 0.187892	Sterimol/B1: 2.13614	Sterimol/B2: 4.51496	Sterimol/B3: 4.60066
Sterimol/B4: 11.9715	Sterimol/L: 14.4797

Surface and Volume Properties
Accessible surface: 624.208	Positive charged surface: 356.563	Negative charged surface: 262.551	Volume: 353.375
Hydrophobic surface: 513.551	Hydrophilic surface: 110.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.